44225863
  -OEChem-04192414253D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.6643    2.1294    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    1.2287   -0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -1.1505    0.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.0722   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.1017    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.2042    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    2.4553   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -0.1569    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -1.0903    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -0.2677    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.0573   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -2.2453    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    3.1744    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.0987   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -2.2505   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.7172    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.3563   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961    0.6136   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -1.4598   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -0.4749   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    2.2341   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    3.1258   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.7274    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -1.0261    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.9204   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -3.1520    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    3.4425    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5818    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    4.1002   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -1.0986   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -3.1510   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.5711    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -2.1372   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.3805   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.3083   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -0.5558   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44225863

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
20
11
18
7
15
4
6
16
9
19
10
14
12
8
17
2
13
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.14
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 -0.15
25 0.15
26 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.12
5 0.39
6 0.63
7 0.3
8 0.2
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
6 10 16 17 18 19 20 rings
6 2 3 4 5 6 9 rings
6 4 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02A2D54700000001

> <PUBCHEM_MMFF94_ENERGY>
54.8357

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060419106230117687
10498660 4 15502365717464025455
10756046 5 18268988863958243247
11578080 2 17845072035299425801
12553582 1 18337686208622414946
12730499 353 17748829622826342699
12892183 10 9295290568990441087
13134695 92 18333736788804244574
13944108 23 16455981777372672477
14115302 16 17846776304482106427
14250199 8 18335425681340024049
14252887 29 11959737070340518246
14576447 43 18342735243020696407
15210252 30 16443066062718552772
167882 2 18263085582076852260
16945 1 18263383489423851162
17357779 13 17968099685618073004
17818456 19 17844258328239054169
1798214 20 18343016675179557439
18186145 218 17603585244481671411
19862831 5 18187647977045521675
200 152 18411140190896071098
20626108 58 17774990324102072751
20645477 70 18409169947489193839
21029758 11 18336837407468585944
21634736 98 18412263947413519517
221357 26 18187920643608772061
221490 88 18263935491031355435
22182313 1 17898586516079105362
22393880 68 18198631114606616156
22854114 59 10735869565151172339
23402539 116 18338517426744480186
23419403 2 15073905822849122890
23557571 272 14979411546810259352
23559900 14 18060128838911682754
23566358 2 18051987109974874662
23598291 2 18201446891176932465
25 1 17603867767420132395
2748010 2 17758143735985246210
2838139 119 15214451004424172334
3004659 81 18130783456455673975
3009799 131 18114176415844957214
3082319 5 18341611559843979351
46194498 28 18113893905617520839
5161694 15 17676490544720531175
5281201 14 18259987106495436791
543358 83 18410015407533012780
59027123 10 18411697695221221469
633830 44 18040712593590144721
7364860 26 18411705408940494856
7471813 234 18273214171074362784
7615 1 17917446323082353297
84936 182 18127977605608065144
9709674 26 18262520411208217827
9971528 1 18411976936725143834
9981440 41 17762051438575405728

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
9.06
2.72
1.19
5.61
1.48
-0.05
-2.46
3.48
-3.24
0.23
0.73
-0.16
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.787

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$